MMsINC Database Search


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MMsINC code: MMs01832553

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=N/NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C22H18N4O2/c27-22(18-9-10-20-21(12-18)24-15-23-20)26-25-13-17-7-4-8-19(11-17)28-14-16-5-2-1-3-6-16/h1-13,15H,14H2,(H,23,24)(H,26,27)/b25-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.34 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -5.77613	SlogP: 4.1722	Reactive groups: 0

Topological Properties
Globularity: 0.0277859	Sterimol/B1: 3.14996	Sterimol/B2: 3.82628	Sterimol/B3: 4.12449
Sterimol/B4: 6.11742	Sterimol/L: 21.3681

Surface and Volume Properties
Accessible surface: 661.328	Positive charged surface: 393.224	Negative charged surface: 268.104	Volume: 354.875
Hydrophobic surface: 514.446	Hydrophilic surface: 146.882

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.